Materials Data on NaCr(SO4)2 by Materials Project

doi:10.17188/1724691

Title: Materials Data on NaCr(SO4)2 by Materials Project

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Abstract

NaCr(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bentmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1210557

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; NaCr(SO4)2; Cr-Na-O-S

OSTI Identifier:: 1724691

DOI:: https://doi.org/10.17188/1724691

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                    The Materials Project. Materials Data on NaCr(SO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724691.

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                    The Materials Project. Materials Data on NaCr(SO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724691

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                    The Materials Project. 2019.  
"Materials Data on NaCr(SO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724691.  https://www.osti.gov/servlets/purl/1724691. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1724691,

  title        = {Materials Data on NaCr(SO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCr(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one S6+ atom.},

  doi          = {10.17188/1724691},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1724691

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